Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol.
about
Mathematical and computational modeling in biology at multiple scalesFast docking on graphics processing units via Ray-CastingdMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide DockingAdaptability in protein structures: structural dynamics and implications in ligand design.Fragment-based strategy for structural optimization in combination with 3D-QSAR.Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening.Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI).Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors.The cloud and other new computational methods to improve molecular modelling.Improvements, trends, and new ideas in molecular docking: 2012-2013 in review.
P2860
Q28082151-DA17B5B0-A805-4558-951A-7A92DE494401Q28535400-1E8A0A57-6367-4CA0-A60E-6768AFC6E4E5Q28596516-CAD72519-44E9-4D90-B2FB-0F82B97F5FECQ30357974-D339131A-447A-452C-BDAB-8203DE20A8F2Q35030073-64DF40E7-C999-4EF8-B074-0D895CC18E24Q35586118-7ABFAF96-2C77-4DB3-9A60-617E46BD61BDQ36395518-18F33289-9669-42CC-A518-B0F257266634Q36625958-84CB0AC9-760C-4B0E-8FF9-EA6D1BFE7E76Q38242056-D1957E25-514B-4C08-947E-9B7DA60E9D38Q38390892-9316F742-96F2-46A5-8496-BA3D8101EFBF
P2860
Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol.
description
2013 nî lūn-bûn
@nan
2013 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2013 թվականի մարտին հրատարակված գիտական հոդված
@hy
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
name
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@ast
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@en
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@nl
type
label
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@ast
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@en
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@nl
prefLabel
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@ast
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@en
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@nl
P2093
P2860
P356
P1476
Fragment-based drug discovery ...... MD-MM/PBSA screening protocol.
@en
P2093
Christopher Jones
Kavankumar Patel
Kirk E Hevener
Michael E Johnson
P2860
P304
P356
10.1021/CI300502H
P577
2013-03-14T00:00:00Z